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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR Prediction

Data source

Reference
Reference Type:
other: software
Title:
BCF (EPISUITE)
Author:
US Environmental Protection Agency
Year:
1997
Bibliographic source:
EPI suite
Report date:
2021

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
General model

Test material

Constituent 1
Chemical structure
Reference substance name:
Vinylene carbonate
EC Number:
212-825-5
EC Name:
Vinylene carbonate
Cas Number:
872-36-6
Molecular formula:
C3H2O3
IUPAC Name:
1,3-dioxol-2-one

Results and discussion

Bioaccumulation factor
Type:
BCF
Value:
3.162 L/kg

Any other information on results incl. tables

The minimum and maximum values for molecular weight and logKow are listed below. Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library.  In the latter case, predictions are based on molecular weight alone. Training Set (527 Compounds):

Molecular Weight:  Minimum MW:  68.08  (Furan)  Maximum MW:  991.80   Ionic  Maximum MW:  959.17   Non-Ionic  Average MW:  244.00

Log Kow:  Minimum LogKow:  -6.50   Ionic  Minimum LogKow:  -1.37   Non-Ionic  Maximum LogKow:  11.26

Applicant's summary and conclusion

Conclusions:
Toxicity of the target chemical (3.162 L/kg wet) is predicted by QSAR "BCF (EPISUITE)".

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